1-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]ethanone
PubChem CID: 24770582
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| Compound Synonyms | CHEMBL267701 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C28H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSSCFVOPJZDLBW-KGENOOAVSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -4.293 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.928 |
| Compound Name | 1-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 438.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.078119600000001 |
| Inchi | InChI=1S/C28H38O4/c1-19(2)10-8-12-21(5)14-17-31-25-18-24(30)26(22(6)29)27-23(25)13-16-28(7,32-27)15-9-11-20(3)4/h10-11,13-14,16,18,30H,8-9,12,15,17H2,1-7H3/b21-14+ |
| Smiles | CC(=CCC/C(=C/COC1=C2C=CC(OC2=C(C(=C1)O)C(=O)C)(C)CCC=C(C)C)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all